[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone

C24H31N3O3 — CID 92563425

IUPAC[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]3CN(Cc4ccncc4C)C[C@H]32)c1OC
InChIInChI=1S/C24H31N3O3/c1-17-13-25-11-10-18(17)14-26-15-19-7-4-5-12-27(21(19)16-26)24(28)20-8-6-9-22(29-2)23(20)30-3/h6,8-11,13,19,21H,4-5,7,12,14-16H2,1-3H3/t19-,21+/m0/s1
InChIKeyPCRMLWXPUPSIKB-PZJWPPBQSA-N
MW409.53 g/mol
LogP3.53
Rot. Bonds5

About [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone

[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 92563425) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID92563425
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCC[C@H]3CN(Cc4ccncc4C)C[C@H]32)c1OC
InChIInChI=1S/C24H31N3O3/c1-17-13-25-11-10-18(17)14-26-15-19-7-4-5-12-27(21(19)16-26)24(28)20-8-6-9-22(29-2)23(20)30-3/h6,8-11,13,19,21H,4-5,7,12,14-16H2,1-3H3/t19-,21+/m0/s1
InChIKeyPCRMLWXPUPSIKB-PZJWPPBQSA-N
XLogP3.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 92563425) is [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCCC[C@H]3CN(Cc4ccncc4C)C[C@H]32)c1OC.
What is the InChIKey of [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is PCRMLWXPUPSIKB-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17-13-25-11-10-18(17)14-26-15-19-7-4-5-12-27(21(19)16-26)24(28)20-8-6-9-22(29-2)23(20)30-3/h6,8-11,13,19,21H,4-5,7,12,14-16H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 409.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-7-[(3-methyl-4-pyridinyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 92563425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).